IUPAC critical evaluation of the rotational-vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O
Jonathan Tennyson,Peter F. Bernath,Linda R. Brown,Alain Campargue,Attila G. Császár,Ludovic Daumont,Robert R. Gamache,Joseph T. Hodges,Olga V. Naumenko,Oleg L. Polyansky,Laurence S. Rothman,Ann Carine Vandaele,Nikolai F. Zobov,Afaf R. Al Derzi,Csaba Fábri,Alexander Fazliev,Tibor Furtenbacher,Iouli E. Gordon,Lorenzo Lodi,Irina I. Mizus +19 more
TLDR
In this paper, the authors presented experimental line positions, experimental-quality energy levels, and validated labels for rotational-vibrational transitions of the most abundant isotopologue of water, H216O.Abstract:
This is the third of a series of articles reporting critically evaluated rotational–vibrational line positions, transition intensities, and energy levels, with associated critically reviewed labels and uncertainties, for all the main isotopologues of water. This paper presents experimental line positions, experimental-quality energy levels, and validated labels for rotational–vibrational transitions of the most abundant isotopologue of water, H216O. The latest version of the MARVEL (Measured Active Rotational–Vibrational Energy Levels) line-inversion procedure is used to determine the rovibrational energy levels of the electronic ground state of H216O from experimentally measured lines, together with their self-consistent uncertainties, for the spectral region up to the first dissociation limit. The spectroscopic network of H216O containstwo components, an ortho (o) and a para (p) one. For o-H216O and p-H216O, experimentally measured, assigned, and labeled transitions were analyzed from more than 100 sources. The measured lines come from one-photon spectra recorded at room temperature in absorption, from hot samples with temperatures up to 3000 K recorded in emission, and from multiresonance excitation spectra which sample levels up to dissociation. The total number of transitions considered is 184 667 of which 182 156 are validated: 68 027 between para states and 114 129 ortho ones. These transitions give rise to 18 486 validated energy levels, of which 10 446 and 8040 belong to o-H216O and p-H216O, respectively. The energy levels, including their labeling with approximate normal-mode and rigid-rotor quantum numbers, have been checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators as well as against previous compilations of energy levels. The extensive list of MARVEL lines and levels obtained are deposited in the supplementary data of this paper, as well as in a distributed information system applied to water, W@DIS, where they can easily be retrieved.read more
Citations
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The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres
Jonathan Tennyson,Sergei N. Yurchenko,Ahmed Al-Refaie,Emma J. Barton,Katy L. Chubb,Phillip A. Coles,S. Diamantopoulou,Maire N. Gorman,Christian Hill,Aden Lam,Lorenzo Lodi,Laura K. McKemmish,Yueqi Na,Alec Owens,Oleg L. Polyansky,Tom Rivlin,Clara Sousa-Silva,Daniel S. Underwood,Andrey Yachmenev,Emil J. Zak +19 more
TL;DR: The ExoMol database as mentioned in this paper provides extensive line lists of molecular transitions which are valid over extended temperature ranges, including lifetimes of individual states, temperature-dependent cooling functions, Lande g-factors, partition functions, cross sections, k-coefficients and transition dipoles with phase relations.
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The 2015 edition of the GEISA spectroscopic database
Nicole Jacquinet-Husson,R. Armante,N.A. Scott,A. Chedin,L. Crépeau,C. Boutammine,A. Bouhdaoui,Cyril Crevoisier,V. Capelle,Cathy Boonne,N. Poulet-Crovisier,Alain Barbe,D. Chris Benner,Vincent Boudon,Linda R. Brown,Jeanna Buldyreva,Alain Campargue,Alain Campargue,L. H. Coudert,V. M. Devi,Michael J. Down,Brian J. Drouin,André Fayt,Christa Fittschen,Jean-Marie Flaud,Robert R. Gamache,Jeremy J. Harrison,Christian Hill,Øivind Hodnebrog,Shui-Ming Hu,D. Jacquemart,Antoine Jolly,Elena Jiménez,Nina N. Lavrentieva,An-Wen Liu,Lorenzo Lodi,O.M. Lyulin,Steven T. Massie,Semen Mikhailenko,Semen Mikhailenko,Holger S. P. Müller,Olga V. Naumenko,Andrei Nikitin,Claus J. Nielsen,Johannes Orphal,V.I. Perevalov,Agnes Perrin,E. R. Polovtseva,Adriana Predoi-Cross,Maud Rotger,Albert A. Ruth,Shanshan Yu,Keeyoon Sung,S.A. Tashkun,Jonathan Tennyson,Vl.G. Tyuterev,J. Vander Auwera,Boris A. Voronin,A. Makie +58 more
TL;DR: The GEISA database (Gestion et Etude des Informations Spectroscopiques Atmospheriques: Management and Study of Atmospheric Spectroscopic Information) has been developed and maintained by the ARA/ABC(t) group at LMD since 1974.
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ExoMol molecular line lists XXX: a complete high-accuracy line list for water
Oleg L. Polyansky,Oleg L. Polyansky,Aleksandra A. Kyuberis,Nikolai F. Zobov,Jonathan Tennyson,Sergei N. Yurchenko,Lorenzo Lodi +6 more
TL;DR: In this article, a line list for H216O is presented, which includes transitions between rotational-vibrational energy levels up to 41 000 cm-1 and rotational angular momentum J up to 72.
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The virtual atomic and molecular data centre (VAMDC) consortium
M. L. Dubernet,Bobby Antony,Yaye Awa Ba,Yu L. Babikov,Klaus Bartschat,Vincent Boudon,Bastiaan J. Braams,Hyun-Kyung Chung,Fabien Daniel,Franck Delahaye,G. Del Zanna,J. de Urquijo,Milan S. Dimitrijević,Alicja Domaracka,M. Doronin,Brian J. Drouin,Christian P. Endres,Alexander Fazliev,S. V. Gagarin,Iouli E. Gordon,Pierre Gratier,Ulrike Heiter,Christian Hill,D. Jevremović,C. Joblin,A. Kasprzak,E. Krishnakumar,Giuseppe Leto,P. A. Loboda,Thierry Louge,Sylvain Maclot,Bratislav P. Marinković,A. J. Markwick,T. Marquart,Helen E. Mason,Nigel J. Mason,Claudio Mendoza,Anatolij A. Mihajlov,Tom J. Millar,N. Moreau,Giacomo Mulas,Yu. V. Pakhomov,Patrick Palmeri,Sergey Pancheshnyi,V.I. Perevalov,Nikolai Piskunov,Johannes Postler,Pascal Quinet,Ernesto Quintas-Sánchez,Yu. Ralchenko,Y. J. Rhee,Guy Rixon,Laurence S. Rothman,E. Roueff,Tatiana Ryabchikova,Sylvie Sahal-Bréchot,Paul Scheier,Stephan Schlemmer,Bernard Schmitt,E. Stempels,S.A. Tashkun,Jonathan Tennyson,Vl.G. Tyuterev,Veljko Vujčić,Valentine Wakelam,N. A. Walton,Oleg Zatsarinny,C. J. Zeippen,Carlo Maria Zwölf +68 more
TL;DR: This paper describes how the VAMDC Consortium is organised for the optimal distribution of atomic and molecular data for scientific research and urges authors of research papers using data cite the original experimental and theoretical papers as well as the relevant databases.
Journal ArticleDOI
Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond
Robert R. Gamache,Christopher D. Roller,Eldon Lopes,Iouli E. Gordon,Laurence S. Rothman,Oleg L. Polyansky,Nikolai F. Zobov,Aleksandra A. Kyuberis,Jonathan Tennyson,Sergei N. Yurchenko,Attila G. Császár,Tibor Furtenbacher,Xinchuan Huang,David W. Schwenke,Timothy J. Lee,Brian J. Drouin,Sergei A. Tashkun,Valery I. Perevalov,Roman V. Kochanov +18 more
TL;DR: In this paper, total internal partition sums (TIPS) are reported for 166 isotopologues of 51 molecules important in planetary atmospheres, including C3H4, CH3, and CS2.
References
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